[(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 718026
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(cc(o1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)18-8-17(23-19-18)12-21-10-15(16(11-21)13-22)9-20-6-4-3-5-7-20/h8,14-16,22H,3-7,9-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: NXWWGWIPUDLWSQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-isopropylisoxazol-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.213213
• LogD (pH = 7.4): -0.99222
• Log P: 1.4786934
• 摩尔折射率: 93.7259 cm^3
• 极化性: 36.064716 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.54
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6